2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

C56H34N4S — CID 130210726

About 2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 130210726) has the molecular formula C56H34N4S and a molecular weight of 794.98 g/mol. Its IUPAC name is 2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 130210726
• Molecular Formula: C56H34N4S
• Molecular Weight: 794.98 g/mol
• Exact Mass: 794.25
• IUPAC Name: 2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: c1ccc(-c2cc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-c4nc(-c5ccccc5)c5c(n4)sc4ccccc45)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C56H34N4S/c1-4-16-35(17-5-1)49-34-50(58-54(57-49)37-20-8-3-9-21-37)40-30-39(38-28-29-46-44-24-11-10-22-42(44)43-23-12-13-25-45(43)48(46)33-38)31-41(32-40)55-59-53(36-18-6-2-7-19-36)52-47-26-14-15-27-51(47)61-56(52)60-55/h1-34H
• InChIKey: RQTSJHSSVCMADD-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.98
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (CID 130210726) is 2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2cc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-c4nc(-c5ccccc5)c5c(n4)sc4ccccc45)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is RQTSJHSSVCMADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4S/c1-4-16-35(17-5-1)49-34-50(58-54(57-49)37-20-8-3-9-21-37)40-30-39(38-28-29-46-44-24-11-10-22-42(44)43-23-12-13-25-45(43)48(46)33-38)31-41(32-40)55-59-53(36-18-6-2-7-19-36)52-47-26-14-15-27-51(47)61-56(52)60-55/h1-34H.

What are the key properties of 2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?

2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 794.98 g/mol, XLogP of 15.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 130210726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).